11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid

Details

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Internal ID a35015f2-1a0c-4fb7-8800-29477caf986a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
IUPAC Name 11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1(C)O)C)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1(C)O)C)C(=O)O
InChI InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)
InChI Key YFLYOZWZPSYMPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O4
Molecular Weight 470.70 g/mol
Exact Mass 470.33960994 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.5207 52.07%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8636 86.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior - 0.2902 29.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5567 55.67%
BSEP inhibitior + 0.8786 87.86%
P-glycoprotein inhibitior - 0.6488 64.88%
P-glycoprotein substrate - 0.6364 63.64%
CYP3A4 substrate + 0.6377 63.77%
CYP2C9 substrate + 0.5759 57.59%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.8274 82.74%
CYP2C9 inhibition - 0.7860 78.60%
CYP2C19 inhibition - 0.9188 91.88%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.8373 83.73%
CYP2C8 inhibition + 0.4780 47.80%
CYP inhibitory promiscuity - 0.6844 68.44%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6814 68.14%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.5140 51.40%
Skin corrosion - 0.9689 96.89%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4014 40.14%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6377 63.77%
skin sensitisation - 0.7564 75.64%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4903 49.03%
Acute Oral Toxicity (c) III 0.7363 73.63%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding + 0.7022 70.22%
Glucocorticoid receptor binding + 0.8116 81.16%
Aromatase binding + 0.7609 76.09%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.8769 87.69%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.24% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.17% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 85.52% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.91% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.58% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.34% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.18% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.15% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Hyptis suaveolens
Perilla frutescens

Cross-Links

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PubChem 14605532
LOTUS LTS0045760
wikiData Q105347668